Information card for entry 4319936

Structure parameters

• Common name: beta isomer
• Formula: C16 H40 Cl12 N2 O6 W6
• Calculated formula: C16 H40 Cl12 N2 O6 W6
• SMILES: [W]1234567([W]89%10%11%12([W]%13%14%151([W]1%16%178([W]82%13([W]391([Cl]4)([Cl]%11)(O8)(O%16)Cl)([Cl]5)([Cl]%14)(O%17)Cl)([Cl]%15)([Cl]%10)Cl)(O%12)(O6)Cl)(O7)Cl)Cl.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Edge-Bridged Octahedral Tungsten-Oxygen-Chlorine Clusters: Synthesis and Characterization of Two D3d-Symmetric [W6O6Cl12]2- Isomers and [W6O7Cl11]3-
• Authors of publication: Nathan R. M. Crawford; Jeffrey R. Long
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3456 - 3462
• a: 11.6748 ± 0.0003 Å
• b: 24.8097 ± 0.0008 Å
• c: 14.5093 ± 0.0004 Å
• α: 90°
• β: 113.12 ± 0.001°
• γ: 90°
• Cell volume: 3865.06 ± 0.19 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for all reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0384
• Goodness-of-fit parameter for all reflections: 0.878
• Goodness-of-fit parameter for significantly intense reflections: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No